6RFE
 
 | | Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 4 | | Descriptor: | (~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide, 1,2-ETHANEDIOL, Casein kinase II subunit alpha, ... | | Authors: | Dalle Vedove, A, Zanforlin, E, Ribaudo, G, Zagotto, G, Battistutta, R, Lolli, G. | | Deposit date: | 2019-04-13 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | A novel class of selective CK2 inhibitors targeting its open hinge conformation.
Eur.J.Med.Chem., 195, 2020
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6VEL
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6SSZ
 | | Structure of the Plasmodium falciparum falcipain 2 protease in complex with an (E)-chalcone inhibitor. | | Descriptor: | (~{E})-3-(1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one, Cysteine proteinase falcipain 2a | | Authors: | Machin, J, Kantsadi, A, Vakonakis, I. | | Deposit date: | 2019-09-09 | | Release date: | 2019-12-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.45 Å) | | Cite: | The complex of Plasmodium falciparum falcipain-2 protease with an (E)-chalcone-based inhibitor highlights a novel, small, molecule-binding site.
Malar.J., 18, 2019
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6RFF
 | | Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 7 | | Descriptor: | (~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-nitro-4-oxidanyl-phenyl)prop-2-enamide, 1,2-ETHANEDIOL, Casein kinase II subunit alpha, ... | | Authors: | Dalle Vedove, A, Zanforlin, E, Ribaudo, G, Zagotto, G, Battistutta, R, Lolli, G. | | Deposit date: | 2019-04-14 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A novel class of selective CK2 inhibitors targeting its open hinge conformation.
Eur.J.Med.Chem., 195, 2020
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7GG3
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with AAR-RCN-748c104b-1 (Mpro-x12080) | | Descriptor: | (E)-1-(4,6-dimethoxypyrimidin-2-yl)methanimine, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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2I5J
 | | Crystal structure of HIV-1 reverse transcriptase (RT) in complex with DHBNH, an RNASE H inhibitor | | Descriptor: | (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE, MAGNESIUM ION, Reverse transcriptase/ribonuclease H P51 subunit, ... | | Authors: | Himmel, D.M, Sarafianos, S.G, Knight, J.L, Levy, R.M, Arnold, E. | | Deposit date: | 2006-08-24 | | Release date: | 2006-12-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | HIV-1 reverse transcriptase structure with RNase H inhibitor dihydroxy benzoyl naphthyl hydrazone bound at a novel site.
Acs Chem.Biol., 1, 2006
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7Z0W
 | | E. coli NfsA bound to NADP+ | | Descriptor: | 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE, FLAVIN MONONUCLEOTIDE, MAGNESIUM ION, ... | | Authors: | White, S.A, Grainger, A, Parr, R, Day, M.A, Jarrom, D, Graziano, A, Searle, P.F, Hyde, E.I. | | Deposit date: | 2022-02-23 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | The 3D-structure, kinetics and dynamics of the E. coli nitroreductase NfsA with NADP + provide glimpses of its catalytic mechanism.
Febs Lett., 596, 2022
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7KI7
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1LCZ
 | | streptavidin-BCAP complex | | Descriptor: | E-AMINO BIOTINYL CAPROIC ACID, Streptavidin | | Authors: | Livnah, O, Pazy, Y, Bayer, E.A, Wilchek, M. | | Deposit date: | 2002-04-08 | | Release date: | 2002-11-06 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Ligand exchange between proteins: exchange of biotin and biotin derivatives between avidin and streptavidin
J.Biol.Chem., 277, 2002
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3ODI
 | | Crystal structure of cyclophilin A in complex with Voclosporin E-ISA247 | | Descriptor: | Cyclophilin A, Voclosporin | | Authors: | Kuglstatter, A, Stihle, M, Benz, J, Hennig, M. | | Deposit date: | 2010-08-11 | | Release date: | 2011-02-16 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural basis for the cyclophilin A binding affinity and immunosuppressive potency of E-ISA247 (voclosporin).
Acta Crystallogr.,Sect.D, 67, 2011
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7L5H
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7JMQ
 | | The external aldimine form of the mutant beta-S377A Salmonella thypi tryptophan synthase in open conformation showing dual side chain conformations for the residue beta-Q114, sodium ion at the metal coordination site, and F9 inhibitor at the alpha-site. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring | | Descriptor: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine, 1,2-ETHANEDIOL, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, ... | | Authors: | Hilario, E, Dunn, M.F, Mueller, L.J. | | Deposit date: | 2020-08-02 | | Release date: | 2021-08-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The external aldimine form of mutant beta-S377A Salmonella thypi tryptophan synthase in open conformation showing dual side chain conformations for the residue beta-Q114, sodium ion at the metal coordination site, and F9 inhibitor at the alpha-site. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring.
To be Published
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7JTT
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7K5A
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3IAP
 | | E. coli (lacZ) beta-galactosidase (E416Q) | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-galactosidase, DIMETHYL SULFOXIDE, ... | | Authors: | Lo, S, Dugdale, M.L, Jeerh, N, Ku, T, Roth, N.J, Huber, R.E. | | Deposit date: | 2009-07-14 | | Release date: | 2009-12-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Studies of Glu-416 variants of beta-galactosidase (E. coli) show that the active site Mg(2+) is not important for structure and indicate that the main role of Mg (2+) is to mediate optimization of active site chemistry
Protein J., 29, 2010
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3IAQ
 | | E. coli (lacz) beta-galactosidase (E416V) | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-galactosidase, DIMETHYL SULFOXIDE, ... | | Authors: | Lo, S, Dugdale, M.L, Jeerh, N, Ku, T, Roth, N.J, Huber, R.E. | | Deposit date: | 2009-07-14 | | Release date: | 2009-12-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Studies of Glu-416 variants of beta-galactosidase (E. coli) show that the active site Mg(2+) is not important for structure and indicate that the main role of Mg (2+) is to mediate optimization of active site chemistry
Protein J., 29, 2010
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1BDX
 | | E. COLI DNA HELICASE RUVA WITH BOUND DNA HOLLIDAY JUNCTION, ALPHA CARBONS AND PHOSPHATE ATOMS ONLY | | Descriptor: | DNA (5'-D(P*GP*CP*AP*TP*GP*CP*AP*TP*AP*TP*GP*CP*AP*TP*GP*C)-3'), HOLLIDAY JUNCTION DNA HELICASE RUVA | | Authors: | Hargreaves, D, Rice, D.W, Sedelnikova, S.E, Artymiuk, P.J, Lloyd, R.G, Rafferty, J.B. | | Deposit date: | 1998-05-11 | | Release date: | 1999-11-24 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (6 Å) | | Cite: | Crystal structure of E.coli RuvA with bound DNA Holliday junction at 6 A resolution.
Nat.Struct.Biol., 5, 1998
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4NL1
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2YIQ
 | | Structural analysis of checkpoint kinase 2 in complex with inhibitor PV1322 | | Descriptor: | (E)-5-(1-(2-CARBAMIMIDOYLHYDRAZONO)ETHYL)-N-(1H-INDOL-6-YL)-1H-INDOLE-2-CARBOXAMIDE, NITRATE ION, SERINE/THREONINE-PROTEIN KINASE CHK2 | | Authors: | Lountos, G.T, Jobson, A.G, Tropea, J.E, Self, C, Zhang, G, Pommier, Y, Shoemaker, R.H, Waugh, D.S. | | Deposit date: | 2011-05-16 | | Release date: | 2011-09-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | X-Ray Structures of Checkpoint Kinase 2 in Complex with Inhibitors that Target its Gatekeeper-Dependent Hydrophobic Pocket.
FEBS Lett., 585, 2011
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1ELY
 | | E. COLI ALKALINE PHOSPHATASE MUTANT (S102C) | | Descriptor: | ALKALINE PHOSPHATASE, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Stec, B, Hehir, M, Brennan, C, Nolte, M, Kantrowitz, E.R. | | Deposit date: | 1998-02-10 | | Release date: | 1998-05-27 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Kinetic and X-ray structural studies of three mutant E. coli alkaline phosphatases: insights into the catalytic mechanism without the nucleophile Ser102.
J.Mol.Biol., 277, 1998
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1QOY
 | | E.coli Hemolysin E (HlyE, ClyA, SheA) | | Descriptor: | HEMOLYSIN E, SULFATE ION | | Authors: | Wallace, A.J, Stillman, T.J, Atkins, A, Jamieson, S.J, Bullough, P.A, Green, J, Artymiuk, P.J. | | Deposit date: | 1999-11-25 | | Release date: | 2000-01-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | E. Coli Hemolysin E (Hlye, Clya, Shea): X-Ray Crystal Structure of the Toxin and Observation of Membrane Pores by Electron Microscopy
Cell(Cambridge,Mass.), 100, 2000
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1ELX
 | | E. COLI ALKALINE PHOSPHATASE MUTANT (S102A) | | Descriptor: | ALKALINE PHOSPHATASE, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Stec, B, Hehir, M, Brennan, C, Nolte, M, Kantrowitz, E.R. | | Deposit date: | 1998-02-10 | | Release date: | 1998-05-27 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Kinetic and X-ray structural studies of three mutant E. coli alkaline phosphatases: insights into the catalytic mechanism without the nucleophile Ser102.
J.Mol.Biol., 277, 1998
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1ELZ
 | | E. COLI ALKALINE PHOSPHATASE MUTANT (S102G) | | Descriptor: | ALKALINE PHOSPHATASE, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Stec, B, Hehir, M, Brennan, C, Nolte, M, Kantrowitz, E.R. | | Deposit date: | 1998-02-10 | | Release date: | 1998-05-27 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Kinetic and X-ray structural studies of three mutant E. coli alkaline phosphatases: insights into the catalytic mechanism without the nucleophile Ser102.
J.Mol.Biol., 277, 1998
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4CXY
 | | Crystal structure of human FTO in complex with acylhydrazine inhibitor 21 | | Descriptor: | (E)-4-(2-Nicotinoylhydrazinyl)-4-oxobut-2-enoic acid, ALPHA-KETOGLUTARATE-DEPENDENT DIOXYGENASE FTO, NICKEL (II) ION | | Authors: | Toh, D.W, Sun, L, Tan, J, Chen, Y, Lau, L.Z.M, Hong, W, Woon, E.C.Y, Gao, Y.G. | | Deposit date: | 2014-04-09 | | Release date: | 2014-10-01 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | A strategy based on nucleotide specificity leads to a subfamily-selective and cell-active inhibitor ofN6-methyladenosine demethylase FTO.
Chem Sci, 6, 2015
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4D7Z
 | | E. coli L-aspartate-alpha-decarboxylase mutant N72Q to a resolution of 1.9 Angstroms | | Descriptor: | ASPARTATE 1-DECARBOXYLASE ALPHA CHAIN, ASPARTATE 1-DECARBOXYLASE BETA CHAIN, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Bravo, J.P.K, Monteiro, D.C.F, Webb, M.E, Pearson, A.R. | | Deposit date: | 2014-12-02 | | Release date: | 2016-01-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Structure of the E. Coli L-Aspartate-Alpha-Decarboxylase Mutant N72Q to a Resolution of 1.9 Angstroms
To be Published
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